3-(3-hydroxypropyl)-3-[(2-methoxyphenyl)methyl]-1-[2-(methylsulfanyl)phenyl]urea

• ChemBase编号: 628634
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C(=O)(Nc1c(SC)cccc1)N(Cc1c(OC)cccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1ccccc1SC)Cc1ccccc1OC
• InChI: InChI=1S/C19H24N2O3S/c1-24-17-10-5-3-8-15(17)14-21(12-7-13-22)19(23)20-16-9-4-6-11-18(16)25-2/h3-6,8-11,22H,7,12-14H2,1-2H3,(H,20,23)
• InChIKey: XYRXQCSBEBRZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxypropyl)-3-[(2-methoxyphenyl)methyl]-1-[2-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-(3-hydroxypropyl)-3-[(2-methoxyphenyl)methyl]-1-[2-(methylsulfanyl)phenyl]urea
• 别名: N-(3-hydroxypropyl)-N-(2-methoxybenzyl)-N'-[2-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.433899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8896394
• LogD (pH = 7.4): 2.8896356
• Log P: 2.8896396
• 摩尔折射率: 104.3835 cm^3
• 极化性: 39.482765 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.96
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8